MMsINC Database Search


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MMsINC code: MMs01605663

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

OCc1nc2c(n1CC(=O)c1cc(n(c1C)-c1ccccc1)C)cccc2

InChI:

InChI=1/C22H21N3O2/c1-15-12-18(16(2)25(15)17-8-4-3-5-9-17)21(27)13-24-20-11-7-6-10-19(20)23-22(24)14-26/h3-12,26H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6886 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.18855	SlogP: 4.35184	Reactive groups: 0

Topological Properties
Globularity: 0.118602	Sterimol/B1: 2.34496	Sterimol/B2: 5.17988	Sterimol/B3: 5.71093
Sterimol/B4: 6.68507	Sterimol/L: 17.7254

Surface and Volume Properties
Accessible surface: 636.73	Positive charged surface: 386.361	Negative charged surface: 250.369	Volume: 355.875
Hydrophobic surface: 532.669	Hydrophilic surface: 104.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.